[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone

C12H14N4O2S — CID 97413547

IUPAC[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCn2nnc(CO)c2C1
InChIInChI=1S/C12H14N4O2S/c17-7-10-11-6-15(3-1-4-16(11)14-13-10)12(18)9-2-5-19-8-9/h2,5,8,17H,1,3-4,6-7H2
InChIKeyOJXKOAWZEPASPK-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.88
Rot. Bonds2

About [3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone

[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone (PubChem CID 97413547) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is [3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
PubChem CID97413547
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCn2nnc(CO)c2C1
InChIInChI=1S/C12H14N4O2S/c17-7-10-11-6-15(3-1-4-16(11)14-13-10)12(18)9-2-5-19-8-9/h2,5,8,17H,1,3-4,6-7H2
InChIKeyOJXKOAWZEPASPK-UHFFFAOYSA-N
XLogP0.88
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone?
The IUPAC name of [3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone (CID 97413547) is [3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCCn2nnc(CO)c2C1.
What is the InChIKey of [3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone?
The InChIKey is OJXKOAWZEPASPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c17-7-10-11-6-15(3-1-4-16(11)14-13-10)12(18)9-2-5-19-8-9/h2,5,8,17H,1,3-4,6-7H2.
What are the key properties of [3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone?
[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone has a molecular weight of 278.34 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97413547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).